5687
  -OEChem-10051720143D

 37 39  0     0  0  0  0  0  0999 V2000
   -3.1419    2.4637    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.4132   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    1.7485    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.1404    0.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.8183   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -2.1377    0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.4856    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -1.5318   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -0.8605    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    0.8557    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    1.1628    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -1.1959   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.1356   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    0.1978    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.9534    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.5001   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -3.0513    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    1.0105    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.4428   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.3124   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    3.1392   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652    0.4909    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.6769    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -1.9871   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    0.8563    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.4980    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -1.0846   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -4.0895    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.9837   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.3537   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    3.1755   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    4.1628   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    2.6451   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -0.4676    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981    0.7245    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    1.2852    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.1635    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03365

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BNDYIYYKEIXHNK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC2=NC=NC(NC3=CC(O)=CC=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

> <INCHI_KEY>
BNDYIYYKEIXHNK-UHFFFAOYSA-N

> <FORMULA>
C16H15N3O3

> <MOLECULAR_WEIGHT>
297.3086

> <EXACT_MASS>
297.111341361

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008064090410333721

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05319761201567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.840537990666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.869953194212805

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666011099265306

> <JCHEM_PKA_STRONGEST_BASIC>
4.649274697279974

> <JCHEM_POLAR_SURFACE_AREA>
76.50000000000001

> <JCHEM_REFRACTIVITY>
82.5075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$